Int3D: A Data Reduction Software for Single Crystal Neutron Diffraction

Nebil A Katcho,Laura Cañadillas-Delgado,Juan Rodríguez-Carvajal,María Teresa Fernández-Díaz,Oscar Fabelo

doi:10.3390/cryst11080897

Abstract

We describe a new software package for the data reduction of single crystal neutron diffraction using large 2D detectors. The software consists of a graphical user interface from which the user can visualize, interact with and process the data. The data reduction is achieved by sequentially executing a series of programs designed for performing the following tasks: peak detection, indexing, refinement of the orientation matrix and motor offsets, and integration. The graphical tools of the software allow visualization of and interaction with the data in two and three dimensions, both in direct and reciprocal spaces. They make it easy to validate the different steps of the data reduction and will be of great help in the treatment of complex problems involving incommensurate structures, twins or diffuse scattering.

Highlights

X-ray and neutron diffraction are the primary experimental techniques for exploring the atomic structure of condensed matter
The structural information provided by a single crystal diffraction experiment is extracted from the intensities of the indexed diffracted beams [2], using some of the software applications for structure determination or refinement that the crystallographic community has developed over the last decades
This implies that the conclusions drawn from a single crystal diffraction experiment depend on the accuracy of the integrated intensities

Summary

Introduction

X-ray and neutron diffraction are the primary experimental techniques for exploring the atomic structure of condensed matter They allow deduction with high precision of the electron density, the identity and spatial positions of the atoms, and the magnitude and orientation of their magnetic moments. The structural information provided by a single crystal diffraction experiment is extracted from the intensities of the indexed diffracted beams [2], using some of the software applications for structure determination or refinement that the crystallographic community has developed over the last decades. This implies that the conclusions drawn from a single crystal diffraction experiment depend on the accuracy of the integrated intensities. Some neutron beamlines have adapted the X-ray software to their needs [7], most of them rely on their own software

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Conclusion